bis(2-methylpropyl) 2-fluoro-2-prop-2-enylpropanedioate

C14H23FO4 — CID 171777583

IUPACbis(2-methylpropyl) 2-fluoro-2-prop-2-enylpropanedioate
SMILESC=CCC(F)(C(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C14H23FO4/c1-6-7-14(15,12(16)18-8-10(2)3)13(17)19-9-11(4)5/h6,10-11H,1,7-9H2,2-5H3
InChIKeyCCIOYGTVVTUYGU-UHFFFAOYSA-N
MW274.33 g/mol
LogP2.67
Rot. Bonds8

About bis(2-methylpropyl) 2-fluoro-2-prop-2-enylpropanedioate

bis(2-methylpropyl) 2-fluoro-2-prop-2-enylpropanedioate (PubChem CID 171777583) has the molecular formula C14H23FO4 and a molecular weight of 274.33 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-fluoro-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-fluoro-2-prop-2-enylpropanedioate
PubChem CID171777583
Molecular FormulaC14H23FO4
Molecular Weight274.33 g/mol
Exact Mass274.16
IUPAC Namebis(2-methylpropyl) 2-fluoro-2-prop-2-enylpropanedioate
SMILESC=CCC(F)(C(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C14H23FO4/c1-6-7-14(15,12(16)18-8-10(2)3)13(17)19-9-11(4)5/h6,10-11H,1,7-9H2,2-5H3
InChIKeyCCIOYGTVVTUYGU-UHFFFAOYSA-N
XLogP2.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-fluoro-2-prop-2-enylpropanedioate?
The IUPAC name of bis(2-methylpropyl) 2-fluoro-2-prop-2-enylpropanedioate (CID 171777583) is bis(2-methylpropyl) 2-fluoro-2-prop-2-enylpropanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-fluoro-2-prop-2-enylpropanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-fluoro-2-prop-2-enylpropanedioate is C=CCC(F)(C(=O)OCC(C)C)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2-fluoro-2-prop-2-enylpropanedioate?
The InChIKey is CCIOYGTVVTUYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FO4/c1-6-7-14(15,12(16)18-8-10(2)3)13(17)19-9-11(4)5/h6,10-11H,1,7-9H2,2-5H3.
What are the key properties of bis(2-methylpropyl) 2-fluoro-2-prop-2-enylpropanedioate?
bis(2-methylpropyl) 2-fluoro-2-prop-2-enylpropanedioate has a molecular weight of 274.33 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-fluoro-2-prop-2-enylpropanedioate is sourced from PubChem (CID 171777583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).